Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/cc-pVQZ
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.259 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.137 |
Highest value | CH3NO2 | Methane, nitro- | 1.490 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.180 | 1 | 2 |
CN+ | Cyano cation | 1.162 | 1 | 2 |
HCN | Hydrogen cyanide | 1.157 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.215 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.137 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.247 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.205 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.296 | 1 | 2 |
CNH2+ | N-protonated hydrogen isocyanide | 1.247 | 1 | 2 |
HCNH | methyleneazane | 1.236 | 1 | 2 |
HCNH+ | N-protonated HCN | 1.137 | 1 | 2 |
CH2NH | Methanimine | 1.274 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.233 | 1 | 2 |
CHNH2 | aminomethylene | 1.314 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.277 | 1 | 2 |
CH3NH2 | methyl amine | 1.465 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.425 | 1 | 2 |
NCN | Cyanoimidogen | 1.231 | 1 | 2 |
1.231 | 1 | 3 | ||
LiCN | lithium cyanide | 1.180 | 2 | 3 |
CNN | Diazocarbene | 1.234 | 1 | 2 |
CN2 | 3H-Diazirin-3-ylidene | 1.391 | 1 | 2 |
1.391 | 1 | 3 | ||
NaCN | Sodium Cyanide | 1.181 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.168 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.184 | 2 | 3 |
NCO | isocyanato radical | 1.231 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.180 | 1 | 2 |
BrCN | Cyanogen bromide | 1.162 | 1 | 2 |
HCNO | fulminic acid | 1.162 | 2 | 3 |
HNCNH | diiminomethane | 1.226 | 1 | 2 |
1.226 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.158 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.211 | 1 | 2 |
1.470 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.159 | 1 | 2 |
1.285 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.411 | 1 | 2 |
1.157 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.150 | 1 | 2 |
1.289 | 1 | 3 | ||
CHONH2 | formamide | 1.357 | 1 | 3 |
CNOH3 | 1,2-oxaziridine | 1.437 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.266 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.272 | 1 | 2 |
H2CONH2+ | protonated formamide | 1.296 | 1 | 3 |
NH2CHOH+ | Formamide, O-protonated | 1.296 | 1 | 3 |
C2N2 | Cyanogen | 1.161 | 1 | 3 |
1.161 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.250 | 1 | 3 |
1.250 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.281 | 1 | 2 |
1.164 | 3 | 4 | ||
1.355 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.490 | 1 | 2 |
NH2CONH2 | Urea | 1.370 | 1 | 3 |
1.370 | 1 | 4 | ||
C2H2N2O | Furazan | 1.306 | 2 | 4 |
1.306 | 3 | 5 |